2-chloro-N-[1-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide

C21H21ClN4O2S — CID 3990152

IUPAC2-chloro-N-[1-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCCn1c(SCC(=O)c2ccccc2)nnc1C(C)NC(=O)c1ccccc1Cl
InChIInChI=1S/C21H21ClN4O2S/c1-3-26-19(14(2)23-20(28)16-11-7-8-12-17(16)22)24-25-21(26)29-13-18(27)15-9-5-4-6-10-15/h4-12,14H,3,13H2,1-2H3,(H,23,28)
InChIKeyGLPWBSNEAPIQJZ-UHFFFAOYSA-N
MW428.95 g/mol
LogP4.42
Rot. Bonds8

About 2-chloro-N-[1-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide

2-chloro-N-[1-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 3990152) has the molecular formula C21H21ClN4O2S and a molecular weight of 428.95 g/mol. Its IUPAC name is 2-chloro-N-[1-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID3990152
Molecular FormulaC21H21ClN4O2S
Molecular Weight428.95 g/mol
Exact Mass428.11
IUPAC Name2-chloro-N-[1-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCCn1c(SCC(=O)c2ccccc2)nnc1C(C)NC(=O)c1ccccc1Cl
InChIInChI=1S/C21H21ClN4O2S/c1-3-26-19(14(2)23-20(28)16-11-7-8-12-17(16)22)24-25-21(26)29-13-18(27)15-9-5-4-6-10-15/h4-12,14H,3,13H2,1-2H3,(H,23,28)
InChIKeyGLPWBSNEAPIQJZ-UHFFFAOYSA-N
XLogP4.42
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.95
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-chloro-N-[1-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide with MolForge

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Related Compounds

N-[(1R)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-chlorobenzamide
CID 126360631
3-[[2-[[5-[(1S)-1-[(2-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 126359317
N-[(1S)-1-[4-ethyl-5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 39819164
N-[(1R)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126366025
2-chloro-N-[(1R)-1-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126371580
2-chloro-N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4666426
N-[(1R)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 2220049
2-chloro-N-[(1S)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126352098
2-bromo-N-[(1S)-1-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 1262527
N-[(1S)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzamide
CID 2215182
N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-chlorobenzamide
CID 126348888
4-chloro-N-[(1R)-1-[5-[2-(4-cyanophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 41019809

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of 2-chloro-N-[1-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide (CID 3990152) is 2-chloro-N-[1-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[1-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide is CCn1c(SCC(=O)c2ccccc2)nnc1C(C)NC(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[1-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is GLPWBSNEAPIQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2S/c1-3-26-19(14(2)23-20(28)16-11-7-8-12-17(16)22)24-25-21(26)29-13-18(27)15-9-5-4-6-10-15/h4-12,14H,3,13H2,1-2H3,(H,23,28).
What are the key properties of 2-chloro-N-[1-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide?
2-chloro-N-[1-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 428.95 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 3990152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).